2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine

C14H14ClFN2O — CID 116690528

IUPAC2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine
SMILESFc1c(Cl)cccc1OCCNCc1cccnc1
InChIInChI=1S/C14H14ClFN2O/c15-12-4-1-5-13(14(12)16)19-8-7-18-10-11-3-2-6-17-9-11/h1-6,9,18H,7-8,10H2
InChIKeyWIDMQWRXVIITHT-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.04
Rot. Bonds6

About 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine

2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 116690528) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID116690528
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine
SMILESFc1c(Cl)cccc1OCCNCc1cccnc1
InChIInChI=1S/C14H14ClFN2O/c15-12-4-1-5-13(14(12)16)19-8-7-18-10-11-3-2-6-17-9-11/h1-6,9,18H,7-8,10H2
InChIKeyWIDMQWRXVIITHT-UHFFFAOYSA-N
XLogP3.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 116689533
N-[2-(3-chloro-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 116690537
N-[(2,6-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine chloride
CID 21233303
2-(4-propoxyphenoxy)-N-(pyridin-3-ylmethyl)ethanamine
CID 60684620
2-methoxy-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17294523
3-(3-chloro-2-fluorophenoxy)-N-methylpropan-1-amine
CID 116689634
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 4721935
N-(pyridin-3-ylmethyl)propan-1-amine;yttrium
CID 59057937
N-[[2-chloro-6-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 114319478
N-[(2-chlorophenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 154879239
4-chloro-N-(pyridin-3-ylmethyl)butan-1-amine
CID 106844346
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 116690161

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine (CID 116690528) is 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine is Fc1c(Cl)cccc1OCCNCc1cccnc1.
What is the InChIKey of 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is WIDMQWRXVIITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c15-12-4-1-5-13(14(12)16)19-8-7-18-10-11-3-2-6-17-9-11/h1-6,9,18H,7-8,10H2.
What are the key properties of 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine?
2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 280.73 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenoxy)-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 116690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).